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NCID-ZINC01676569

 MMsINC code: MMs02311724
Type: Ionized
Formula: C9H19O4P-2
SMILES:   P(OC(CC(C)C)CC(C)C)(=O)([O-])[O-]
InChI:   InChI=1/C9H21O4P/c1-7(2)5-9(6-8(3)4)13-14(10,11)12/h7-9H,5-6H2,1-4H3,(H2,10,11,12)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.221 g/mol  logS: -2.43746  SlogP: 0.2223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224514  Sterimol/B1: 1.969  Sterimol/B2: 3.30273  Sterimol/B3: 4.8836
  Sterimol/B4: 6.70227  Sterimol/L: 11.4394 
 
 Surface and Volume Properties
  Accessible surface: 428.106  Positive charged surface: 251.567  Negative charged surface: 176.54  Volume: 214.75
  Hydrophobic surface: 247.972  Hydrophilic surface: 180.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02311723
NCID-ZINC01676569